| temp | 298.15 |
| method | RHF |
| smiles | CCOc1ccccc1C(=O)N2C[C@@H](C3(C2)CC[NH2+]CC3)C(=O)NCCNc4ccccc4 |
| mol_mass | 451.27092 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 10.01208 |
| basis_count | 565 |
| energy_zpve | 0.635621 |
| final_inchi | InChI=1/C26H35N4O3/c1-2-33-23-11-7-6-10-21(23)25(32)30-18-22(26(19-30)12-14-27-15-13-26)24(31)29-17-16-28-20-8-4-3-5-9-20/h3-11,22,28H,2,12-19,27H2,1H3,(H,29,31)/t22-/m1/s1/f/h29H |
| num_occ_orb | 121 |
| energy_at_0k | -1446.532001 |
| input_smiles | CCOc1ccccc1C(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)NCCNc1ccccc1 |
| num_orbitals | 565 |
| num_virt_orb | 444 |
| final_std_inchi | InChI=1S/C26H35N4O3/c1-2-33-23-11-7-6-10-21(23)25(32)30-18-22(26(19-30)12-14-27-15-13-26)24(31)29-17-16-28-20-8-4-3-5-9-20/h3-11,22,28H,2,12-19,27H2,1H3,(H,29,31)/t22-/m1/s1 |
| energy_thermochem | -1446.5025 |
| entropy_thermochem | 3.227838D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1446.501555 |
| final_std_inchi_key | InChIKey=FKQSVZLSGQJRLJ-JOCHJYFZSA-N |
| final_isomeric_smiles | CCO[C]1[CH][CH][CH][CH][C]1C(=O)N2C[C@H](C(=O)NCCN[C]3[CH][CH][CH][CH][CH]3)C4(CC[NH2]CC4)C2 |
| final_canonical_smiles | CCO[C]1[CH][CH][CH][CH][C]1C(=O)N1C[C@@H](C2(C1)CC[NH2]CC2)[C]([NH]CCN[C]1[CH][CH][CH][CH][CH]1)=O |
| gibbs_energy_thermochem | -1446.597793 |
| thermal_correction_to_energy | 0.665122 |
| thermal_correction_to_enthalpy | 0.666066 |
| thermal_correction_to_gibbs_energy | 0.569829 |
